Benzene-d6 (CAS 1076-43-3), also known as perdeuterated benzene or hexadeuterobenzene, is a high-purity deuterated aromatic solvent with the molecular formula C₆D₆. In this compound, all six hydrogen atoms of the benzene ring are fully replaced by deuterium, delivering ultra-low background interference and excellent spectral stability for high-resolution NMR testing. Our product is formulated with 99.6 atom% D isotopic purity and pre-added with 0.03% TMS as a reliable internal calibration standard, meeting strict analytical requirements for academic and industrial laboratories.
Benzene-d6 is a flammable, low-viscosity organic solvent with excellent dissolving capacity for a wide range of non-polar and weakly polar organic compounds. It features a standard density of 0.87 g/cm³ at 20°C, stable physical properties and outstanding solvent compatibility, making it a preferred aromatic solvent for fine chemical analysis and pharmaceutical research.
It possesses fixed and stable NMR spectral characteristics for accurate chemical shift referencing. The ¹H-NMR spectrum shows a distinct singlet at 7.16 ppm relative to TMS. The corresponding ¹³C-NMR spectrum presents an evenly intense triplet at 128.39 ppm vs. TMS, while the water resonance peak appears at 0.5 ppm. These consistent spectral signatures ensure precise structural elucidation, qualitative identification and quantitative analysis of organic molecules, natural products, polymer materials and drug intermediates.
Notably, Benzene-d6 is slightly hygroscopic. To preserve its high isotopic purity and guarantee stable NMR test results, professional sealing storage and minimal exposure to atmospheric moisture are strongly recommended during handling and usage. Widely applied in organic chemistry research, pharmaceutical R&D, material science and spectral laboratory analysis, this solvent provides clean baselines and repeatable experimental data for high-precision NMR spectroscopy.
Basic Product Specifications
CAS Number: 1076-43-3
Chemical Formula: C₆D₆
Synonyms: Perdeuterated benzene, Hexadeuterobenzene, Benzene-D6 with 0.03% TMS
Isotopic Purity: 99.6 atom% D
Internal Standard: 0.03% TMS
Appearance: Colorless transparent liquid
Density: 0.87 g/cm³ (20°C)
Packaging & Supply Terms
MOQ: 1 FCL (Full Container Load)
Packaging: Standard UN-certified dangerous goods packaging, customizable
Supporting Documents: COA, SDS, TDS, Packing List, Commercial Invoice
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| Benzene-D6 Chemical Properties |
| Melting point | 6.8 °C(lit.) |
| Melting point | 5,5°C |
| Boiling point | 79.1 °C(lit.) |
| Boiling point | 80,1°C |
| density | 0.950 g/mL at 25 °C(lit.) |
| density | d = 0,95 |
| vapor pressure | 101 hPa (20 °C) |
| refractive index | n |
| Fp | 12 °F |
| storage temp. | no restrictions. |
| solubility | Miscible with most organic solvents. |
| form | Liquid |
| color | Colorless |
| Specific Gravity | 0.950 |
| explosive limit | 1.4-8.0%(V) |
| Water Solubility | Slightly Soluble in water. |
| Sensitive | Moisture Sensitive |
| BRN | 1905426 |
| Exposure limits | ACGIH: TWA 0.5 ppm; STEL 2.5 ppm (Skin) OSHA: Ceiling 25 ppm; TWA 10 ppm; TWA 1 ppm; STEL 5 ppm NIOSH: IDLH 500 ppm; TWA 0.1 ppm; STEL 1 ppm |
| Stability: | Stable. Incompatible with oxidizing agents, acids, bases, halogens, metal salts. Protect from moisture. Highly flammable. |
| InChI | 1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D |
| InChIKey | UHOVQNZJYSORNB-MZWXYZOWSA-N |
| SMILES | [2H]c1c([2H])c([2H])c([2H])c([2H])c1[2H] |
| CAS DataBase Reference | 1076-43-3(CAS DataBase Reference) |
| EPA Substance Registry System | Benzene-d6 (1076-43-3) |
| Safety Information |
| Hazard Codes | F,T |
| Risk Statements | 45-46-11-36/38-48/23/24/25-65-39/23/24/25-23/24/25-48/23/24 |
| Safety Statements | 53-45-36/37 |
| RIDADR | UN 1114 3/PG 2 |
| WGK Germany | 3 |
| F | 10-21 |
| Autoignition Temperature | 555 °C |
| TSCA | TSCA listed |
| HazardClass | 3 |
| PackingGroup | II |
| HS Code | 29022000 |
| Storage Class | 3 - Flammable liquids |
| Hazard Classifications | Aquatic Chronic 3 Asp. Tox. 1 Carc. 1A Eye Irrit. 2 Flam. Liq. 2 Muta. 1B Skin Irrit. 2 STOT RE 1 |
| Toxicity | LD50 orally in Rabbit: 930 mg/kg LD50 dermal Rabbit > 8260 mg/kg |
